University of Oulu

Shcherbinin, S., Zhou, K., Dmitriev, S., Korznikova, E., Davletshin, A., Kistanov, A. (2020) Two-Dimensional Black Phosphorus Carbide: Rippling and Formation of Nanotubes. Journal of Physical Chemistry C, 124 (18), 10235-10243. https://doi.org/10.1021/acs.jpcc.0c01890

Two-dimensional black phosphorus carbide : rippling and formation of nanotubes

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Author: Shcherbinin, Stepan A.1; Zhou, Kun2,3; Dmitriev, Sergey V.4,5;
Organizations: 1Southern Federal University, 105/42 Bolshaya Sadovaya Str., Rostov-on-Don 344006, Russia
2School of Mechanical and Aerospace Engineering, Nanyang Technological University, 50 Nanyang Avenue, Singapore 639798
3Environmental Process Modelling Centre, Nanyang Environment and Water Research Institute, Nanyang Technological University, 1 Cleantech Loop, Singapore 637141
4Institute for Metals Superplasticity Problems, Russian Academy of Science, 39 St. Khalturina st., Ufa 450001, Russia
5National Research Tomsk State University, 36 Lenin Ave., Tomsk 634050, Russia
6Department of Petroleum and Geosystems Engineering, The University of Texas at Austin, 110 Inner Campus Drive, Austin, Texas 78712, United States
7Nano and Molecular Systems Research Unit, University of Oulu, 1 Pentti Kaiteran st., Oulu 90014, Finland
Format: article
Version: published version
Access: open
Online Access: PDF Full Text (PDF, 3 MB)
Persistent link: http://urn.fi/urn:nbn:fi-fe2020052739300
Language: English
Published: American Chemical Society, 2020
Publish Date: 2020-05-27
Description:

Abstract

The allotropes of a new layered material, phosphorus carbide (PC), have been predicted recently, and a few of these predicted structures have already been successfully fabricated. Herein, by using first-principles calculations, we investigate the effects of rippling an α-PC monolayer, one of the most stable modifications of layered PC, under large compressive strains. Similar to phosphorene, layered PC is found to have the extraordinary ability to bend and form ripples with large curvatures under a sufficiently large strain applied along its armchair direction. The band gap, work function, and Young’s modulus of a rippled α-PC monolayer are predicted to be highly tunable by strain engineering. Moreover, a direct-indirect band gap transition is observed under compressive strains in the range from 6% to 11%. Another important feature of the α-PC monolayer rippled along the armchair direction is the possibility of its rolling to a PC nanotube (PCNT) under an extreme compressive strain. These tubes of different sizes exhibit high thermal stability, possess a comparably high Young’s modulus, and a well tunable band gap which can vary from 0 to 0.95 eV. In addition, for both structures, rippled α-PC and PCNTs, the changes of their properties under compressive strain are explained in terms of the modification of their structural parameters.

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Series: The journal of physical chemistry. C
ISSN: 1932-7447
ISSN-E: 1932-7455
ISSN-L: 1932-7447
Volume: 124
Issue: 18
Pages: 10235 - 10243
DOI: 10.1021/acs.jpcc.0c01890
OADOI: https://oadoi.org/10.1021/acs.jpcc.0c01890
Type of Publication: A1 Journal article – refereed
Field of Science: 221 Nanotechnology
Subjects:
Funding: S.A.S. acknowledges the financial support by the Ministry of Education and Science of the Russian Federation (state task in the field of scientific activity, Southern Federal University), theme N BAS0110/20-3-08IF. K.Z. acknowledges the financial support provided by Nanyang Environment and Water Research Institute (Core Fund), Nanyang Technological University, Singapore. E.A.K. thanks the Russian Foundation for Basic Research, Grant No. 18-32-20158 mol_a_ved. A.A.K. acknowledges the financial support provided by the Academy of Finland (Grant No. 311934).
Copyright information: © 2020 American Chemical Society. This is an open access article published under a Creative Commons Attribution (CC-BY) License, which permits unrestricted use, distribution and reproduction in any medium,provided the author and source are cited.
  https://creativecommons.org/licenses/by/4.0/